HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pna21 (33) | 16.939 | 12.274 | 8.599 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 16.675 | 12.128 | 8.547 | 90.00 | 90.00 | 90.00 | -1249.563 eV | 0.56% | Download CIF |
| MACE-OFF | Pna21 (33) | 16.679 | 12.156 | 8.578 | 90.00 | 90.00 | 90.00 | -133153.646 kJ/mol | 0.46% | Download CIF |
| UMA Best | Pna21 (33) | 16.944 | 12.277 | 8.602 | 90.00 | 90.00 | 90.00 | -1243.744 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 16.568 | 12.011 | 8.589 | 90.00 | 90.00 | 90.00 | -1249.428 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 16.664 | 11.966 | 8.689 | 90.00 | 90.00 | 90.00 | -133153.515 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | Pna21 (33) | 16.871 | 12.221 | 8.638 | 90.00 | 90.00 | 90.00 | -1243.709 eV | 0.21% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.